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Ac4SiAuCl2

Alexandria ALEX

Alex-ID: agm004854792 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4SiAuCl2
Alex-ID
agm004854792
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.24
ų
Cell a
4.5203
Å
Cell b
7.4822
Å
Cell c
8.1149
Å
α angle
70.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SiAuCl2
Ac
4.00 · 50.0%
Si
1.00 · 12.5%
Au
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-1.2782
eV/atom
Corrected total energy
-37.8674
eV
Raw total energy
-37.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac7Au3 Ac2SiCl AcAu AcCl3

Computed at

2022-07-20 19:55:33.432093

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004854792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004854792
data_agm004854792
_cell_length_a     4.52032
_cell_length_b     7.48216
_cell_length_c     8.11494
_cell_angle_alpha  70.20314
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       258.24118
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.00000 0.73456 0.75331 1.00000
  Ac2 Ac 1.00000 0.26544 0.24669 1.00000
  Ac3 Ac 0.50000 0.74004 0.26046 1.00000
  Ac4 Ac 0.50000 0.25996 0.73954 1.00000
  Si1 Si 0.00000 0.49999 0.50000 1.00000
  Au1 Au 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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